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Information card for entry 4068627
Preview
Coordinates | 4068627.cif |
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Original paper (by DOI) | HTML |
Chemical name | (Z)-2-((2E,4E)-5-(2,3,4,5,1',2',3',4'-octamethylferrocen-1-yl)penta-2,4-dienylidene)-3-dicyanomethylidene-2,3-dihydrobenzothiophene-1,1-dioxide |
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Formula | C34 H34 Fe N2 O2 S |
Calculated formula | C34 H34 Fe N2 O2 S |
SMILES | [Fe]12345678([c]9(/C=C/C=C/C=C%10\S(=O)(=O)c%11c(\C%10=C(C#N)/C#N)cccc%11)[c]1([c]2([c]3([c]49C)C)C)C)[c]1([c]5([c]6([cH]7[c]81C)C)C)C |
Title of publication | Dipolar Second-Order Nonlinear Optical Chromophores Containing Ferrocene, Octamethylferrocene, and Ruthenocene Donors and Strong π-Acceptors: Crystal Structures and Comparison of π-Donor Strengths. |
Authors of publication | Kinnibrugh, Tiffany L.; Salman, Seyhan; Getmanenko, Yulia A.; Coropceanu, Veaceslav; Porter, 3rd, William W; Timofeeva, Tatiana V.; Matzger, Adam J.; Brédas, Jean-Luc; Marder, Seth R.; Barlow, Stephen |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 5 |
Pages of publication | 1350 - 1357 |
a | 8.772 ± 0.004 Å |
b | 10.597 ± 0.005 Å |
c | 16.285 ± 0.008 Å |
α | 94.158 ± 0.008° |
β | 95.374 ± 0.007° |
γ | 99.974 ± 0.007° |
Cell volume | 1478.3 ± 1.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1666 |
Residual factor for significantly intense reflections | 0.0642 |
Weighted residual factors for significantly intense reflections | 0.0924 |
Weighted residual factors for all reflections included in the refinement | 0.1079 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4068627.html
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